3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid

C12H8F18O4S — CID 58734865

IUPAC3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H8F18O4S/c13-4(14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)34-2-1-3-35(31,32)33/h4H,1-3H2,(H,31,32,33)
InChIKeyBTFBHXKLPIFVBA-UHFFFAOYSA-N
MW590.22 g/mol
LogP5.59
Rot. Bonds13

About 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid

3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid (PubChem CID 58734865) has the molecular formula C12H8F18O4S and a molecular weight of 590.22 g/mol. Its IUPAC name is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid
PubChem CID58734865
Molecular FormulaC12H8F18O4S
Molecular Weight590.22 g/mol
Exact Mass589.99
IUPAC Name3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H8F18O4S/c13-4(14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)34-2-1-3-35(31,32)33/h4H,1-3H2,(H,31,32,33)
InChIKeyBTFBHXKLPIFVBA-UHFFFAOYSA-N
XLogP5.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.22
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid (CID 58734865) is 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid?
The InChIKey is BTFBHXKLPIFVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F18O4S/c13-4(14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)34-2-1-3-35(31,32)33/h4H,1-3H2,(H,31,32,33).
What are the key properties of 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid?
3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid has a molecular weight of 590.22 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluorononoxy)propane-1-sulfonic acid is sourced from PubChem (CID 58734865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).